7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid

C22H29FN2O3 — CID 118619688

IUPAC7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid
SMILESCCC(CC)n1cc(C(=O)O)c(=O)c2c(C)c(F)c(NC3CCCCC3)cc21
InChIInChI=1S/C22H29FN2O3/c1-4-15(5-2)25-12-16(22(27)28)21(26)19-13(3)20(23)17(11-18(19)25)24-14-9-7-6-8-10-14/h11-12,14-15,24H,4-10H2,1-3H3,(H,27,28)
InChIKeySLOJJWCDKHXBQH-UHFFFAOYSA-N
MW388.48 g/mol
LogP5.25
Rot. Bonds6

About 7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid

7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid (PubChem CID 118619688) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is 7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid
PubChem CID118619688
Molecular FormulaC22H29FN2O3
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC Name7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid
SMILESCCC(CC)n1cc(C(=O)O)c(=O)c2c(C)c(F)c(NC3CCCCC3)cc21
InChIInChI=1S/C22H29FN2O3/c1-4-15(5-2)25-12-16(22(27)28)21(26)19-13(3)20(23)17(11-18(19)25)24-14-9-7-6-8-10-14/h11-12,14-15,24H,4-10H2,1-3H3,(H,27,28)
InChIKeySLOJJWCDKHXBQH-UHFFFAOYSA-N
XLogP5.25
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid with MolForge

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Related Compounds

3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]pentanoic acid
CID 143677000
[2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-2,2-difluoroethyl]phosphonic acid
CID 11856071
3-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-(3-phenoxyphenyl)propanoic acid
CID 143677005
2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]butanoic acid
CID 66637088
N-[1-(4-bromophenyl)-3-oxopropyl]-7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carboxamide
CID 143677036
ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate
CID 86633065
5-(cycloheptylamino)-2,4-difluorobenzoic acid
CID 43737089
7-(cyclohexylamino)-6-fluoro-1-(1-methylazetidin-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 150179225
5-(cyclopentylamino)-2,4-difluorobenzoic acid
CID 43737090
1-cyclobutyl-7-(cyclobutylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 3009588
methyl (2R)-2-[[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinoline-3-carbonyl]amino]-3-pyridin-3-ylpropanoate
CID 66962537
2-(cyclohexylamino)-4,5-difluorobenzoic acid
CID 82933532

Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid?
The IUPAC name of 7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid (CID 118619688) is 7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid?
The canonical SMILES for 7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid is CCC(CC)n1cc(C(=O)O)c(=O)c2c(C)c(F)c(NC3CCCCC3)cc21.
What is the InChIKey of 7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid?
The InChIKey is SLOJJWCDKHXBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3/c1-4-15(5-2)25-12-16(22(27)28)21(26)19-13(3)20(23)17(11-18(19)25)24-14-9-7-6-8-10-14/h11-12,14-15,24H,4-10H2,1-3H3,(H,27,28).
What are the key properties of 7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid?
7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid has a molecular weight of 388.48 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 118619688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).